dioscin   Click here for help

GtoPdb Ligand ID: 840

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 16
Hydrogen bond donors 8
Rotatable bonds 7
Topological polar surface area 235.68
Molecular weight 868.48
XLogP 2.84
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChI Key VNONINPVFQTJOC-ZGXDEBHDSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
CAS Registry No. 60478-68-4 (source: NCI)
ChEBI CHEBI:74023
ChEMBL Ligand CHEMBL507001
GtoPdb PubChem SID 135650191
PubChem CID 119245
Search Google for chemical match using the InChIKey VNONINPVFQTJOC-ZGXDEBHDSA-N
Search Google for chemicals with the same backbone VNONINPVFQTJOC
Search UniChem for chemical match using the InChIKey VNONINPVFQTJOC-ZGXDEBHDSA-N
Search UniChem for chemicals with the same backbone VNONINPVFQTJOC